2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one

C19H16FN5O2 — CID 136929810

IUPAC2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(Oc1nc2c(-c3cn(C)cn3)nccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2/c1-11(12-3-5-13(20)6-4-12)27-19-23-16-14(18(26)24-19)7-8-21-17(16)15-9-25(2)10-22-15/h3-11H,1-2H3,(H,23,24,26)
InChIKeyCCMXSOLPGMNELE-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one

2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136929810) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136929810
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(Oc1nc2c(-c3cn(C)cn3)nccc2c(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN5O2/c1-11(12-3-5-13(20)6-4-12)27-19-23-16-14(18(26)24-19)7-8-21-17(16)15-9-25(2)10-22-15/h3-11H,1-2H3,(H,23,24,26)
InChIKeyCCMXSOLPGMNELE-UHFFFAOYSA-N
XLogP3.00
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136929810) is 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one is CC(Oc1nc2c(-c3cn(C)cn3)nccc2c(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CCMXSOLPGMNELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-11(12-3-5-13(20)6-4-12)27-19-23-16-14(18(26)24-19)7-8-21-17(16)15-9-25(2)10-22-15/h3-11H,1-2H3,(H,23,24,26).
What are the key properties of 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 365.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethoxy]-8-(1-methylimidazol-4-yl)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136929810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).